[4-(2-methylbutoxy)phenyl]boronic acid

C11H17BO3 — CID 62104576

IUPAC[4-(2-methylbutoxy)phenyl]boronic acid
SMILESCCC(C)COc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BO3/c1-3-9(2)8-15-11-6-4-10(5-7-11)12(13)14/h4-7,9,13-14H,3,8H2,1-2H3
InChIKeyPPIDNKPQNYFIAK-UHFFFAOYSA-N
MW208.07 g/mol
LogP0.79
Rot. Bonds5

About [4-(2-methylbutoxy)phenyl]boronic acid

[4-(2-methylbutoxy)phenyl]boronic acid (PubChem CID 62104576) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is [4-(2-methylbutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-methylbutoxy)phenyl]boronic acid
PubChem CID62104576
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Name[4-(2-methylbutoxy)phenyl]boronic acid
SMILESCCC(C)COc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BO3/c1-3-9(2)8-15-11-6-4-10(5-7-11)12(13)14/h4-7,9,13-14H,3,8H2,1-2H3
InChIKeyPPIDNKPQNYFIAK-UHFFFAOYSA-N
XLogP0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-methylbutoxy]phenol
CID 1490310
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid
CID 63549209
[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
CID 103489571
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
(4-pentan-3-yloxyphenyl)boronic acid
CID 58007662
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
[4-(2-methylbutoxy)phenyl]-(4-methylphenyl)diazene
CID 20667899

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutoxy)phenyl]boronic acid?
The IUPAC name of [4-(2-methylbutoxy)phenyl]boronic acid (CID 62104576) is [4-(2-methylbutoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(2-methylbutoxy)phenyl]boronic acid?
The canonical SMILES for [4-(2-methylbutoxy)phenyl]boronic acid is CCC(C)COc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-methylbutoxy)phenyl]boronic acid?
The InChIKey is PPIDNKPQNYFIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-3-9(2)8-15-11-6-4-10(5-7-11)12(13)14/h4-7,9,13-14H,3,8H2,1-2H3.
What are the key properties of [4-(2-methylbutoxy)phenyl]boronic acid?
[4-(2-methylbutoxy)phenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutoxy)phenyl]boronic acid is sourced from PubChem (CID 62104576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).